6-tert-butyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 334313
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnc1)CC(C)C)C(C)(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C18H27N7/c1-12(2)10-25-11-19-7-13(25)8-20-15-14-9-21-24(6)16(14)23-17(22-15)18(3,4)5/h7,9,11-12H,8,10H2,1-6H3,(H,20,22,23)
• InChIKey: VLXQTRPRCOZOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-1-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.804773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.610234
• LogD (pH = 7.4): 3.1444376
• Log P: 3.1803403
• Molar Refractivity: 112.8259 cm^3
• Polarizability: 37.908794 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.44
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6